All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)
using model chemistry: CCSD=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCSD=FULL/daug-cc-pVTZ
| hartrees |
Energy at 0K | -835.997059 |
Energy at 298.15K | |
HF Energy | -835.310313 |
Nuclear repulsion energy | 149.590833 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/daug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.621 |
0.695 |
-0.005 |
S2 |
-0.481 |
-0.709 |
0.014 |
S3 |
1.342 |
0.242 |
-0.087 |
H4 |
1.534 |
0.432 |
1.226 |
H5 |
-1.454 |
1.301 |
-0.888 |
H6 |
-2.623 |
0.275 |
-0.034 |
H7 |
-1.505 |
1.294 |
0.891 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.8082 | 2.9977 | 3.3961 | 1.0839 | 1.0873 | 1.0842 |
S2 | 1.8082 | | 2.0583 | 2.6134 | 2.4085 | 2.3580 | 2.4142 | S3 | 2.9977 | 2.0583 | | 1.3401 | 3.0953 | 3.9653 | 3.1882 | H4 | 3.3961 | 2.6134 | 1.3401 | | 3.7618 | 4.3465 | 3.1759 | H5 | 1.0839 | 2.4085 | 3.0953 | 3.7618 | | 1.7741 | 1.7800 | H6 | 1.0873 | 2.3580 | 3.9653 | 4.3465 | 1.7741 | | 1.7734 | H7 | 1.0842 | 2.4142 | 3.1882 | 3.1759 | 1.7800 | 1.7734 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
101.470 |
|
S2 |
C1 |
H5 |
110.254 |
S2 |
C1 |
H6 |
106.375 |
|
S2 |
C1 |
H7 |
110.660 |
S2 |
S3 |
H4 |
98.310 |
|
H5 |
C1 |
H6 |
109.600 |
H5 |
C1 |
H7 |
110.365 |
|
H6 |
C1 |
H7 |
109.502 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability